Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:42:03 UTC |
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Updated at | 2022-09-06 22:42:03 UTC |
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NP-MRD ID | NP0239170 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {5-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-5-methyl-6-pentylcyclohex-2-en-1-yl}methanol |
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Description | {5-[2-(Furan-3-yl)ethyl]-4-(hydroxymethyl)-5-methyl-6-pentylcyclohex-2-en-1-yl}methanol belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. {5-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-5-methyl-6-pentylcyclohex-2-en-1-yl}methanol is found in Tinospora cordifolia. {5-[2-(Furan-3-yl)ethyl]-4-(hydroxymethyl)-5-methyl-6-pentylcyclohex-2-en-1-yl}methanol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCCCCC1C(CO)C=CC(CO)C1(C)CCC1=COC=C1 InChI=1S/C20H32O3/c1-3-4-5-6-19-17(13-21)7-8-18(14-22)20(19,2)11-9-16-10-12-23-15-16/h7-8,10,12,15,17-19,21-22H,3-6,9,11,13-14H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H32O3 |
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Average Mass | 320.4730 Da |
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Monoisotopic Mass | 320.23514 Da |
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IUPAC Name | {5-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-5-methyl-6-pentylcyclohex-2-en-1-yl}methanol |
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Traditional Name | {5-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-5-methyl-6-pentylcyclohex-2-en-1-yl}methanol |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC1C(CO)C=CC(CO)C1(C)CCC1=COC=C1 |
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InChI Identifier | InChI=1S/C20H32O3/c1-3-4-5-6-19-17(13-21)7-8-18(14-22)20(19,2)11-9-16-10-12-23-15-16/h7-8,10,12,15,17-19,21-22H,3-6,9,11,13-14H2,1-2H3 |
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InChI Key | BPKVXWLQELEKII-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available |
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Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
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Chemical Shift Submissions |
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| Not Available |
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Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Heteroaromatic compounds |
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Sub Class | Not Available |
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Direct Parent | Heteroaromatic compounds |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Furan
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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